4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid

C21H28N2O4 — CID 122001879

IUPAC4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1c(C(NC(=O)NC2CCC(C(=O)O)CC2)C(C)C)oc2ccccc12
InChIInChI=1S/C21H28N2O4/c1-12(2)18(19-13(3)16-6-4-5-7-17(16)27-19)23-21(26)22-15-10-8-14(9-11-15)20(24)25/h4-7,12,14-15,18H,8-11H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyOEXDQZOHROLACF-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.38
Rot. Bonds5

About 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122001879) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122001879
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1c(C(NC(=O)NC2CCC(C(=O)O)CC2)C(C)C)oc2ccccc12
InChIInChI=1S/C21H28N2O4/c1-12(2)18(19-13(3)16-6-4-5-7-17(16)27-19)23-21(26)22-15-10-8-14(9-11-15)20(24)25/h4-7,12,14-15,18H,8-11H2,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyOEXDQZOHROLACF-UHFFFAOYSA-N
XLogP4.38
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(1-propan-2-ylpyrrolidin-3-yl)urea
CID 176854087
N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532648
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532576
4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001157
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520
1-(1-ethylpiperidin-4-yl)-3-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532114
N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-2-methylsulfonylpropanamide
CID 56789337
4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122011260
3-amino-N-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]propanamide
CID 119323143
1-(3-methoxycyclobutyl)-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532954
1-[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]-3-(4-methylsulfonylphenyl)urea
CID 166532501

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122001879) is 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid is Cc1c(C(NC(=O)NC2CCC(C(=O)O)CC2)C(C)C)oc2ccccc12.
What is the InChIKey of 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OEXDQZOHROLACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-12(2)18(19-13(3)16-6-4-5-7-17(16)27-19)23-21(26)22-15-10-8-14(9-11-15)20(24)25/h4-7,12,14-15,18H,8-11H2,1-3H3,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122001879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).